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BDBM50163411

E3L047129
Internal ID: BDB047129
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047129/BDB047129.sdf
Basic Properties
Compound ID
E3L047129
Internal ID
BDB047129
Molecular formula
C21H11ClN2O3
Molecular weight
374.783000
Exact mass
374.045820
XLogP
3.7476
TPSA
71.9300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
SRNXZDOELWBLAV-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)[nH]c21
Aliases
BDBM50163411 (preferred) 2-(4-chlorophenyl)-1H-naphtho[2,3-g]indazole-3,6,11(2H)-trione (source_name) BDBM50163411 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50163411 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163411 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID3126079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)[nH]c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047129/BDB047129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047129/BDB047129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047129/BDB047129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047129/BDB047129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047129/BDB047129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50163411 IC50 13000 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1